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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NH4Cl (Ammonium chloride)
1A1 C3V
1910171554
InChI=1S/ClH.H3N/h1H;1H3 INChIKey=NLXLAEXVIDQMFP-UHFFFAOYSA-N
B2PLYP/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-1.8872 |
|
-1.8872 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
1.1885 |
|
1.1885 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9440 |
-2.2789 |
|
-2.2789 |
-0.1661 |
0.9293 |
| H4 |
0.8175 |
-0.4720 |
-2.2789 |
|
-2.2789 |
0.8878 |
-0.3208 |
| H5 |
-0.8175 |
-0.4720 |
-2.2789 |
|
-2.2789 |
-0.7217 |
-0.6085 |
| H6 |
0.0000 |
0.0000 |
-0.1575 |
|
-0.1575 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
| N1 |
| 3.0757 |
1.0220 |
1.0220 |
1.0220 |
1.7297 |
| Cl2 |
3.0757 |
| 3.5936 |
3.5936 |
3.5936 |
1.3460 |
| H3 |
1.0220 |
3.5936 |
| 1.6351 |
1.6351 |
2.3220 |
| H4 |
1.0220 |
3.5936 |
1.6351 |
| 1.6351 |
2.3220 |
| H5 |
1.0220 |
3.5936 |
1.6351 |
1.6351 |
| 2.3220 |
| H6 |
1.7297 |
1.3460 |
2.3220 |
2.3220 |
2.3220 |
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Maximum atom distance is 3.5936Å
between atoms Cl2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
H6 |
Cl2 |
180.000 |
|
H3 |
N1 |
H4 |
106.240 |
|
H3 |
N1 |
H5 |
106.240 |
|
H3 |
N1 |
H6 |
112.536 |
|
H4 |
N1 |
H5 |
106.240 |
|
H4 |
N1 |
H6 |
112.536 |
|
H5 |
N1 |
H6 |
112.536 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.